(2R,3R)-3-({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 580337
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC1(CO)CCC1)C)O)CCNCC2
• Canonical SMILES: OCC1(CCC1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C20H30N2O2/c1-22(13-19(14-23)7-4-8-19)17-15-5-2-3-6-16(15)20(18(17)24)9-11-21-12-10-20/h2-3,5-6,17-18,21,23-24H,4,7-14H2,1H3/t17-,18+/m1/s1
• InChIKey: KPZFLKURLVJVGY-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-({[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.876537
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.1043663
• LogD (pH = 7.4): -2.5946443
• Log P: 1.3093683
• Molar Refractivity: 96.3587 cm^3
• Polarizability: 38.135185 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.75
• LOG S: -2.1
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4